#------------------------------------------------------------------------------
#$Date: 2022-05-13 00:54:51 +0300 (Fri, 13 May 2022) $
#$Revision: 275372 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/00/7130073.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7130073
loop_
_publ_author_name
'Trifonova, Evgeniya A.'
'Ankudinov, Nikita M.'
'Chusov, Denis'
'Nelyubina, Yulia V.'
'Perekalin, Dmitry S.'
_publ_section_title
;
 Asymmetric cyclopropanation of electron-rich alkenes by the racemic diene
 rhodium catalyst: the chiral poisoning approach
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01648F
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C29 H32 F4 N O2 Rh S'
_chemical_formula_sum            'C29 H32 F4 N O2 Rh S'
_chemical_formula_weight         637.52
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-03-18 deposited with the CCDC.	2022-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8702(10)
_cell_length_b                   14.0428(12)
_cell_length_c                   18.3564(16)
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.37
_cell_volume                     2802.1(4)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Quest D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34930
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.993
_diffrn_reflns_theta_min         1.826
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1494 before and 0.0532 after correction.
The Ratio of minimum to maximum transmission is 0.8081.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 2732 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.031(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         6771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0304P)²+0.2673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0631
_reflns_Friedel_coverage         0.786
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                6433
_reflns_number_total             6771
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc01648f3.cif
_cod_data_source_block           2c
_cod_database_code               7130073
_shelxl_version_number           2014/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.978
_shelx_estimated_absorpt_t_min   0.782
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C6(H6), C13(H13), C16(H16)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C22(H22), C23(H23), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.30868(2) 0.48604(2) 0.50696(2) 0.03459(7) Uani 1 1 d . . . . .
S1 S 0.27792(8) 0.71953(6) 0.52435(5) 0.0504(2) Uani 1 1 d . . . . .
F1 F 0.82651(18) 0.43702(19) 0.45715(12) 0.0659(6) Uani 1 1 d . . . . .
F2 F 0.9105(2) 0.3737(2) 0.32780(13) 0.0738(7) Uani 1 1 d . . . . .
F3 F 0.7539(2) 0.31873(19) 0.22263(12) 0.0676(6) Uani 1 1 d . . . . .
F4 F 0.5077(2) 0.33292(17) 0.24359(11) 0.0599(6) Uani 1 1 d . . . . .
O1 O 0.1844(2) 0.40844(15) 0.56435(12) 0.0467(5) Uani 1 1 d . . . . .
O2 O 0.1768(3) 0.78919(18) 0.5184(2) 0.0793(9) Uani 1 1 d . . . . .
N1 N 0.2140(2) 0.60754(18) 0.53695(15) 0.0403(6) Uani 1 1 d . . . . .
C1 C 0.3789(3) 0.3641(2) 0.45386(16) 0.0367(6) Uani 1 1 d . . . . .
H1 H 0.3331 0.3024 0.4560 0.044 Uiso 1 1 calc R U . . .
C2 C 0.4595(3) 0.3891(2) 0.50936(16) 0.0380(6) Uani 1 1 d . . . . .
C3 C 0.5563(3) 0.4623(2) 0.48343(16) 0.0387(6) Uani 1 1 d . . . . .
H3 H 0.6145 0.4824 0.5227 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4692(3) 0.5418(2) 0.45908(16) 0.0392(6) Uani 1 1 d . . . . .
H4 H 0.4920 0.6102 0.4661 0.047 Uiso 1 1 calc R U . . .
C5 C 0.3879(3) 0.5152(2) 0.40426(15) 0.0381(6) Uani 1 1 d . . . . .
C6 C 0.4053(3) 0.4109(2) 0.38114(16) 0.0372(6) Uani 1 1 d . . . . .
H6 H 0.3473 0.3906 0.3418 0.045 Uiso 1 1 calc R U . . .
C7 C 0.6204(3) 0.4228(2) 0.41653(17) 0.0386(7) Uani 1 1 d . . . . .
C8 C 0.7452(3) 0.4136(3) 0.40497(19) 0.0463(8) Uani 1 1 d . . . . .
C9 C 0.7890(3) 0.3798(3) 0.33944(19) 0.0493(8) Uani 1 1 d . . . . .
C10 C 0.7100(3) 0.3535(3) 0.28560(17) 0.0488(8) Uani 1 1 d . . . . .
C11 C 0.5846(3) 0.3616(2) 0.29665(17) 0.0422(7) Uani 1 1 d . . . . .
C12 C 0.5398(3) 0.3960(2) 0.36127(17) 0.0377(6) Uani 1 1 d . . . . .
C13 C 0.4766(3) 0.3302(3) 0.57791(19) 0.0486(8) Uani 1 1 d . . . . .
H13 H 0.4044 0.2864 0.5819 0.058 Uiso 1 1 calc R U . . .
C14 C 0.5913(4) 0.2688(3) 0.5690(2) 0.0633(10) Uani 1 1 d . . . . .
H14A H 0.5814 0.2271 0.5266 0.095 Uiso 1 1 calc R U . . .
H14B H 0.6030 0.2299 0.6129 0.095 Uiso 1 1 calc R U . . .
H14C H 0.6632 0.3098 0.5619 0.095 Uiso 1 1 calc R U . . .
C15 C 0.4815(5) 0.3883(4) 0.6469(2) 0.0711(13) Uani 1 1 d . . . . .
H15A H 0.5429 0.4389 0.6416 0.107 Uiso 1 1 calc R U . . .
H15B H 0.5042 0.3470 0.6878 0.107 Uiso 1 1 calc R U . . .
H15C H 0.4006 0.4166 0.6561 0.107 Uiso 1 1 calc R U . . .
C16 C 0.3218(4) 0.5821(3) 0.35313(18) 0.0555(9) Uani 1 1 d . . . . .
H16 H 0.3169 0.6459 0.3772 0.067 Uiso 1 1 calc R U . . .
C17 C 0.1916(4) 0.5498(4) 0.3362(3) 0.0932(17) Uani 1 1 d . . . . .
H17A H 0.1942 0.4885 0.3107 0.140 Uiso 1 1 calc R U . . .
H17B H 0.1513 0.5973 0.3052 0.140 Uiso 1 1 calc R U . . .
H17C H 0.1454 0.5428 0.3817 0.140 Uiso 1 1 calc R U . . .
C18 C 0.3955(5) 0.5931(3) 0.2836(2) 0.0803(15) Uani 1 1 d . . . . .
H18A H 0.4759 0.6209 0.2949 0.120 Uiso 1 1 calc R U . . .
H18B H 0.3512 0.6349 0.2499 0.120 Uiso 1 1 calc R U . . .
H18C H 0.4070 0.5305 0.2610 0.120 Uiso 1 1 calc R U . . .
C19 C 0.1011(3) 0.6079(2) 0.55986(17) 0.0434(7) Uani 1 1 d . . . . .
H19 H 0.0616 0.6682 0.5618 0.052 Uiso 1 1 calc R U . . .
C20 C 0.0303(3) 0.5292(3) 0.58216(17) 0.0434(7) Uani 1 1 d . . . . .
C21 C 0.0766(3) 0.4344(2) 0.58560(16) 0.0409(7) Uani 1 1 d . . . . .
C22 C -0.0021(3) 0.3640(3) 0.61544(19) 0.0526(9) Uani 1 1 d . . . . .
H22 H 0.0260 0.3000 0.6182 0.063 Uiso 1 1 calc R U . . .
C23 C -0.1164(4) 0.3855(4) 0.6401(2) 0.0642(12) Uani 1 1 d . . . . .
H23 H -0.1659 0.3367 0.6606 0.077 Uiso 1 1 calc R U . . .
C24 C -0.1625(3) 0.4782(4) 0.6360(2) 0.0657(11) Uani 1 1 d . . . . .
H24 H -0.2433 0.4922 0.6527 0.079 Uiso 1 1 calc R U . . .
C25 C -0.0910(3) 0.5477(3) 0.6079(2) 0.0559(9) Uani 1 1 d . . . . .
H25 H -0.1224 0.6107 0.6053 0.067 Uiso 1 1 calc R U . . .
C26 C 0.3454(4) 0.7388(3) 0.6168(2) 0.0587(10) Uani 1 1 d . . . . .
C27 C 0.4494(5) 0.6702(4) 0.6278(3) 0.0980(19) Uani 1 1 d . . . . .
H27A H 0.4166 0.6055 0.6328 0.147 Uiso 1 1 calc R U . . .
H27B H 0.4949 0.6873 0.6720 0.147 Uiso 1 1 calc R U . . .
H27C H 0.5048 0.6728 0.5857 0.147 Uiso 1 1 calc R U . . .
C28 C 0.2504(5) 0.7288(5) 0.6748(3) 0.106(2) Uani 1 1 d . . . . .
H28A H 0.1841 0.7749 0.6663 0.159 Uiso 1 1 calc R U . . .
H28B H 0.2878 0.7410 0.7225 0.159 Uiso 1 1 calc R U . . .
H28C H 0.2166 0.6641 0.6738 0.159 Uiso 1 1 calc R U . . .
C29 C 0.3920(7) 0.8403(4) 0.6132(4) 0.117(2) Uani 1 1 d . . . . .
H29A H 0.4423 0.8485 0.5693 0.176 Uiso 1 1 calc R U . . .
H29B H 0.4421 0.8538 0.6564 0.176 Uiso 1 1 calc R U . . .
H29C H 0.3220 0.8842 0.6116 0.176 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Rh1 N1 88.48(9) . . ?
O1 Rh1 C1 92.57(10) . . ?
O1 Rh1 C2 99.10(10) . . ?
O1 Rh1 C4 165.45(11) . . ?
O1 Rh1 C5 146.96(11) . . ?
N1 Rh1 C1 166.28(11) . . ?
N1 Rh1 C2 154.78(11) . . ?
N1 Rh1 C4 102.54(11) . . ?
N1 Rh1 C5 106.29(11) . . ?
C1 Rh1 C2 38.20(11) . . ?
C1 Rh1 C5 66.31(12) . . ?
C4 Rh1 C1 79.01(12) . . ?
C4 Rh1 C2 66.96(12) . . ?
C4 Rh1 C5 38.49(12) . . ?
C5 Rh1 C2 80.14(11) . . ?
O2 S1 N1 108.19(15) . . ?
O2 S1 C26 105.3(2) . . ?
N1 S1 C26 99.65(16) . . ?
C21 O1 Rh1 127.6(2) . . ?
S1 N1 Rh1 120.86(14) . . ?
C19 N1 Rh1 124.1(2) . . ?
C19 N1 S1 114.8(2) . . ?
Rh1 C1 H1 120.3 . . ?
C2 C1 Rh1 71.61(17) . . ?
C2 C1 H1 120.3 . . ?
C2 C1 C6 114.6(3) . . ?
C6 C1 Rh1 97.10(19) . . ?
C6 C1 H1 120.3 . . ?
C1 C2 Rh1 70.19(17) . . ?
C1 C2 C3 111.8(3) . . ?
C1 C2 C13 123.2(3) . . ?
C3 C2 Rh1 95.32(17) . . ?
C13 C2 Rh1 117.4(2) . . ?
C13 C2 C3 122.3(3) . . ?
C2 C3 H3 113.3 . . ?
C4 C3 C2 98.8(2) . . ?
C4 C3 H3 113.3 . . ?
C7 C3 C2 108.6(2) . . ?
C7 C3 H3 113.3 . . ?
C7 C3 C4 108.3(2) . . ?
Rh1 C4 H4 120.6 . . ?
C3 C4 Rh1 96.86(18) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 Rh1 71.07(17) . . ?
C5 C4 C3 114.1(3) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 Rh1 70.44(16) . . ?
C4 C5 C6 112.2(3) . . ?
C4 C5 C16 125.8(3) . . ?
C6 C5 Rh1 96.42(18) . . ?
C16 C5 Rh1 118.8(2) . . ?
C16 C5 C6 118.7(3) . . ?
C1 C6 C5 98.4(2) . . ?
C1 C6 H6 113.2 . . ?
C1 C6 C12 109.5(3) . . ?
C5 C6 H6 113.2 . . ?
C12 C6 C5 108.4(3) . . ?
C12 C6 H6 113.2 . . ?
C8 C7 C3 127.6(3) . . ?
C8 C7 C12 118.8(3) . . ?
C12 C7 C3 113.5(3) . . ?
F1 C8 C7 120.9(3) . . ?
F1 C8 C9 118.6(3) . . ?
C9 C8 C7 120.4(3) . . ?
F2 C9 C8 120.1(3) . . ?
F2 C9 C10 119.3(3) . . ?
C10 C9 C8 120.6(3) . . ?
F3 C10 C9 120.0(3) . . ?
F3 C10 C11 120.4(3) . . ?
C9 C10 C11 119.6(3) . . ?
F4 C11 C10 118.8(3) . . ?
F4 C11 C12 120.8(3) . . ?
C12 C11 C10 120.4(3) . . ?
C7 C12 C6 113.1(3) . . ?
C11 C12 C6 126.7(3) . . ?
C11 C12 C7 120.1(3) . . ?
C2 C13 H13 107.5 . . ?
C2 C13 C14 108.7(3) . . ?
C14 C13 H13 107.5 . . ?
C15 C13 C2 114.0(3) . . ?
C15 C13 H13 107.5 . . ?
C15 C13 C14 111.5(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C16 H16 108.0 . . ?
C5 C16 C17 112.7(3) . . ?
C5 C16 C18 109.6(3) . . ?
C17 C16 H16 108.0 . . ?
C18 C16 H16 108.0 . . ?
C18 C16 C17 110.5(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 H19 116.3 . . ?
N1 C19 C20 127.5(3) . . ?
C20 C19 H19 116.3 . . ?
C19 C20 C21 123.6(3) . . ?
C19 C20 C25 117.3(3) . . ?
C21 C20 C25 118.9(3) . . ?
O1 C21 C20 124.9(3) . . ?
O1 C21 C22 117.9(3) . . ?
C22 C21 C20 117.1(3) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.7(4) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(4) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 120.4 . . ?
C25 C24 C23 119.1(4) . . ?
C25 C24 H24 120.4 . . ?
C20 C25 H25 119.0 . . ?
C24 C25 C20 121.9(4) . . ?
C24 C25 H25 119.0 . . ?
C27 C26 S1 109.0(3) . . ?
C27 C26 C29 111.0(5) . . ?
C28 C26 S1 111.3(3) . . ?
C28 C26 C27 111.5(5) . . ?
C28 C26 C29 110.6(5) . . ?
C29 C26 S1 103.2(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh1 O1 2.030(2) . ?
Rh1 N1 2.067(3) . ?
Rh1 C1 2.113(3) . ?
Rh1 C2 2.131(3) . ?
Rh1 C4 2.104(3) . ?
Rh1 C5 2.113(3) . ?
S1 O2 1.476(3) . ?
S1 N1 1.735(3) . ?
S1 C26 1.869(4) . ?
F1 C8 1.344(4) . ?
F2 C9 1.341(4) . ?
F3 C10 1.343(4) . ?
F4 C11 1.345(4) . ?
O1 C21 1.288(4) . ?
N1 C19 1.297(4) . ?
C1 H1 1.0000 . ?
C1 C2 1.389(4) . ?
C1 C6 1.515(4) . ?
C2 C3 1.546(4) . ?
C2 C13 1.517(4) . ?
C3 H3 1.0000 . ?
C3 C4 1.531(4) . ?
C3 C7 1.517(4) . ?
C4 H4 1.0000 . ?
C4 C5 1.390(4) . ?
C5 C6 1.537(4) . ?
C5 C16 1.510(4) . ?
C6 H6 1.0000 . ?
C6 C12 1.521(4) . ?
C7 C8 1.380(4) . ?
C7 C12 1.392(4) . ?
C8 C9 1.378(5) . ?
C9 C10 1.360(5) . ?
C10 C11 1.383(5) . ?
C11 C12 1.370(4) . ?
C13 H13 1.0000 . ?
C13 C14 1.525(5) . ?
C13 C15 1.507(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.518(6) . ?
C16 C18 1.515(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.408(5) . ?
C20 C21 1.424(5) . ?
C20 C25 1.424(5) . ?
C21 C22 1.417(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.357(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.397(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.350(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.500(7) . ?
C26 C28 1.490(6) . ?
C26 C29 1.513(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh1 O1 C21 C20 -10.1(5) . . . . ?
Rh1 O1 C21 C22 170.6(2) . . . . ?
Rh1 N1 C19 C20 13.3(5) . . . . ?
Rh1 C1 C2 C3 -87.8(2) . . . . ?
Rh1 C1 C2 C13 110.4(3) . . . . ?
Rh1 C1 C6 C5 11.3(2) . . . . ?
Rh1 C1 C6 C12 124.4(2) . . . . ?
Rh1 C2 C3 C4 -12.1(2) . . . . ?
Rh1 C2 C3 C7 -125.0(2) . . . . ?
Rh1 C2 C13 C14 -178.1(3) . . . . ?
Rh1 C2 C13 C15 -53.0(4) . . . . ?
Rh1 C4 C5 C6 -89.0(2) . . . . ?
Rh1 C4 C5 C16 111.9(3) . . . . ?
Rh1 C5 C6 C1 -11.3(2) . . . . ?
Rh1 C5 C6 C12 -125.2(2) . . . . ?
Rh1 C5 C16 C17 -57.0(4) . . . . ?
Rh1 C5 C16 C18 179.5(3) . . . . ?
S1 N1 C19 C20 -172.7(3) . . . . ?
F1 C8 C9 F2 -2.2(5) . . . . ?
F1 C8 C9 C10 178.8(3) . . . . ?
F2 C9 C10 F3 2.4(6) . . . . ?
F2 C9 C10 C11 -178.5(3) . . . . ?
F3 C10 C11 F4 0.8(5) . . . . ?
F3 C10 C11 C12 179.2(3) . . . . ?
F4 C11 C12 C6 -2.9(5) . . . . ?
F4 C11 C12 C7 178.1(3) . . . . ?
O1 C21 C22 C23 179.0(3) . . . . ?
O2 S1 N1 Rh1 154.89(19) . . . . ?
O2 S1 N1 C19 -19.3(3) . . . . ?
O2 S1 C26 C27 179.8(3) . . . . ?
O2 S1 C26 C28 56.4(4) . . . . ?
O2 S1 C26 C29 -62.2(4) . . . . ?
N1 S1 C26 C27 67.8(4) . . . . ?
N1 S1 C26 C28 -55.6(4) . . . . ?
N1 S1 C26 C29 -174.2(4) . . . . ?
N1 C19 C20 C21 2.8(5) . . . . ?
N1 C19 C20 C25 177.7(3) . . . . ?
C1 C2 C3 C4 58.7(3) . . . . ?
C1 C2 C3 C7 -54.2(3) . . . . ?
C1 C2 C13 C14 98.6(4) . . . . ?
C1 C2 C13 C15 -136.3(4) . . . . ?
C1 C6 C12 C7 -51.7(4) . . . . ?
C1 C6 C12 C11 129.2(3) . . . . ?
C2 C1 C6 C5 -61.7(3) . . . . ?
C2 C1 C6 C12 51.4(3) . . . . ?
C2 C3 C4 Rh1 12.3(2) . . . . ?
C2 C3 C4 C5 -60.0(3) . . . . ?
C2 C3 C7 C8 -127.8(4) . . . . ?
C2 C3 C7 C12 54.0(3) . . . . ?
C3 C2 C13 C14 -61.3(4) . . . . ?
C3 C2 C13 C15 63.7(4) . . . . ?
C3 C4 C5 Rh1 89.1(2) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C3 C4 C5 C16 -158.9(3) . . . . ?
C3 C7 C8 F1 3.0(6) . . . . ?
C3 C7 C8 C9 -177.2(3) . . . . ?
C3 C7 C12 C6 -1.0(4) . . . . ?
C3 C7 C12 C11 178.1(3) . . . . ?
C4 C3 C7 C8 125.8(4) . . . . ?
C4 C3 C7 C12 -52.4(4) . . . . ?
C4 C5 C6 C1 60.1(3) . . . . ?
C4 C5 C6 C12 -53.8(3) . . . . ?
C4 C5 C16 C17 -142.8(4) . . . . ?
C4 C5 C16 C18 93.8(4) . . . . ?
C5 C6 C12 C7 54.6(3) . . . . ?
C5 C6 C12 C11 -124.4(3) . . . . ?
C6 C1 C2 Rh1 89.5(2) . . . . ?
C6 C1 C2 C3 1.7(4) . . . . ?
C6 C1 C2 C13 -160.2(3) . . . . ?
C6 C5 C16 C17 59.5(4) . . . . ?
C6 C5 C16 C18 -64.0(4) . . . . ?
C7 C3 C4 Rh1 125.3(2) . . . . ?
C7 C3 C4 C5 53.1(3) . . . . ?
C7 C8 C9 F2 178.0(4) . . . . ?
C7 C8 C9 C10 -1.1(6) . . . . ?
C8 C7 C12 C6 -179.4(3) . . . . ?
C8 C7 C12 C11 -0.3(5) . . . . ?
C8 C9 C10 F3 -178.5(3) . . . . ?
C8 C9 C10 C11 0.5(6) . . . . ?
C9 C10 C11 F4 -178.2(3) . . . . ?
C9 C10 C11 C12 0.1(6) . . . . ?
C10 C11 C12 C6 178.7(3) . . . . ?
C10 C11 C12 C7 -0.3(5) . . . . ?
C12 C7 C8 F1 -178.9(3) . . . . ?
C12 C7 C8 C9 0.9(6) . . . . ?
C13 C2 C3 C4 -139.3(3) . . . . ?
C13 C2 C3 C7 107.8(3) . . . . ?
C16 C5 C6 C1 -139.2(3) . . . . ?
C16 C5 C6 C12 106.9(3) . . . . ?
C19 C20 C21 O1 -5.0(5) . . . . ?
C19 C20 C21 C22 174.3(3) . . . . ?
C19 C20 C25 C24 -174.6(3) . . . . ?
C20 C21 C22 C23 -0.4(5) . . . . ?
C21 C20 C25 C24 0.6(5) . . . . ?
C21 C22 C23 C24 1.2(6) . . . . ?
C22 C23 C24 C25 -1.1(6) . . . . ?
C23 C24 C25 C20 0.2(6) . . . . ?
C25 C20 C21 O1 -179.8(3) . . . . ?
C25 C20 C21 C22 -0.5(4) . . . . ?
C26 S1 N1 Rh1 -95.42(19) . . . . ?
C26 S1 N1 C19 90.4(3) . . . . ?
